GENERAL INFO

Title: 000280090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.526855232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1542 0.6246 2.8684 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3527 -106.8912 -99.5532 -5.5498 -5.2045 -14.2799

JOB |

Energies

Energy Value Units
SCF Done: -761.526830714 Eh
Zero-point correction 0.222769 Eh
Thermal correction to Energy 0.237993 Eh
Thermal correction to Enthalpy 0.238937 Eh
Thermal correction to Gibbs Free Energy 0.179138 Eh
Sum of electronic and zero-point Energies -761.304061 Eh
Sum of electronic and thermal Energies -761.288838 Eh
Sum of electronic and thermal Enthalpies -761.287894 Eh
Sum of electronic and thermal Free Energies -761.347692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 0.0002 -2.9388 2.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2850 -100.9907 -107.1568 1.5981 2.5558 -14.9124

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